3-[[(E)-1-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-pyridinyl]ethylideneamino]oxymethyl]benzoic acid

C28H23Cl2N3O5 — CID 171350964

IUPAC3-[[(E)-1-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-pyridinyl]ethylideneamino]oxymethyl]benzoic acid
SMILESC/C(=N\OCc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cn1
InChIInChI=1S/C28H23Cl2N3O5/c1-16(32-37-14-17-4-2-5-19(12-17)28(34)35)24-11-10-20(13-31-24)36-15-21-26(33-38-27(21)18-8-9-18)25-22(29)6-3-7-23(25)30/h2-7,10-13,18H,8-9,14-15H2,1H3,(H,34,35)/b32-16+
InChIKeyHNAAVQVJCXDKHM-KPGMTVGESA-N
MW552.41 g/mol
LogP7.14
Rot. Bonds10

About 3-[[(E)-1-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-pyridinyl]ethylideneamino]oxymethyl]benzoic acid

3-[[(E)-1-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-pyridinyl]ethylideneamino]oxymethyl]benzoic acid (PubChem CID 171350964) has the molecular formula C28H23Cl2N3O5 and a molecular weight of 552.41 g/mol. Its IUPAC name is 3-[[(E)-1-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-pyridinyl]ethylideneamino]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-1-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-pyridinyl]ethylideneamino]oxymethyl]benzoic acid
PubChem CID171350964
Molecular FormulaC28H23Cl2N3O5
Molecular Weight552.41 g/mol
Exact Mass551.10
IUPAC Name3-[[(E)-1-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-pyridinyl]ethylideneamino]oxymethyl]benzoic acid
SMILESC/C(=N\OCc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cn1
InChIInChI=1S/C28H23Cl2N3O5/c1-16(32-37-14-17-4-2-5-19(12-17)28(34)35)24-11-10-20(13-31-24)36-15-21-26(33-38-27(21)18-8-9-18)25-22(29)6-3-7-23(25)30/h2-7,10-13,18H,8-9,14-15H2,1H3,(H,34,35)/b32-16+
InChIKeyHNAAVQVJCXDKHM-KPGMTVGESA-N
XLogP7.14
TPSA107.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.41
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[(E)-1-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-pyridinyl]ethylideneamino]oxymethyl]benzoic acid with MolForge

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Related Compounds

Cilofexor
CID 71228883
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid
CID 138675487
3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid
CID 25167372
3-[(E)-2-[2-chloro-4-[[3-(3,5-dichloro-4-pyridinyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 44143575
4-(((6-((3-(2,6-Dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)(methyl)amino)methyl)benzoic acid
CID 24748569
4-(((6-((5-Cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)(methyl)amino)methyl)benzoic acid
CID 44476535
3-(((6-((3-(2,6-Dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)(methyl)amino)methyl)benzoic acid
CID 49862207
3-(((6-((5-Cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)(methyl)amino)methyl)benzoic acid
CID 49862248
4-(((3-Chloro-5-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)pyridin-2-yl)(methyl)amino)methyl)benzoic acid
CID 49862294
3-(((3-Chloro-5-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)pyridin-2-yl)(methyl)amino)methyl)benzoic acid
CID 49862295
5-[2-[2-Chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-2-carboxylic acid
CID 50943001
6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-1-isoquinolinecarboxylic acid
CID 53317531

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-1-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-pyridinyl]ethylideneamino]oxymethyl]benzoic acid?
The IUPAC name of 3-[[(E)-1-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-pyridinyl]ethylideneamino]oxymethyl]benzoic acid (CID 171350964) is 3-[[(E)-1-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-pyridinyl]ethylideneamino]oxymethyl]benzoic acid.
What is the SMILES notation for 3-[[(E)-1-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-pyridinyl]ethylideneamino]oxymethyl]benzoic acid?
The canonical SMILES for 3-[[(E)-1-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-pyridinyl]ethylideneamino]oxymethyl]benzoic acid is C/C(=N\OCc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cn1.
What is the InChIKey of 3-[[(E)-1-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-pyridinyl]ethylideneamino]oxymethyl]benzoic acid?
The InChIKey is HNAAVQVJCXDKHM-KPGMTVGESA-N. The full InChI is InChI=1S/C28H23Cl2N3O5/c1-16(32-37-14-17-4-2-5-19(12-17)28(34)35)24-11-10-20(13-31-24)36-15-21-26(33-38-27(21)18-8-9-18)25-22(29)6-3-7-23(25)30/h2-7,10-13,18H,8-9,14-15H2,1H3,(H,34,35)/b32-16+.
What are the key properties of 3-[[(E)-1-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-pyridinyl]ethylideneamino]oxymethyl]benzoic acid?
3-[[(E)-1-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-pyridinyl]ethylideneamino]oxymethyl]benzoic acid has a molecular weight of 552.41 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-1-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-pyridinyl]ethylideneamino]oxymethyl]benzoic acid is sourced from PubChem (CID 171350964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).